N-methyl-2-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-2H-chromene-3-carboxamide

• ChemBase ID: 844863
• Molecular Formular: C25H28N2O3
• Molecular Mass: 404.50142
• Monoisotopic Mass: 404.20999277
• SMILES: c1(C(=O)N(C2CN(CCCc3ccccc3)CCC2)C)c(=O)oc2c(c1)cccc2
• Canonical SMILES: CN(C(=O)c1cc2ccccc2oc1=O)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C25H28N2O3/c1-26(24(28)22-17-20-12-5-6-14-23(20)30-25(22)29)21-13-8-16-27(18-21)15-7-11-19-9-3-2-4-10-19/h2-6,9-10,12,14,17,21H,7-8,11,13,15-16,18H2,1H3
• InChIKey: VXOUDUDNWRLPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-2H-chromene-3-carboxamide
• IUPAC Traditional name: N-methyl-2-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]chromene-3-carboxamide
• Synonyms: N-methyl-2-oxo-N-[1-(3-phenylpropyl)-3-piperidinyl]-2H-chromene-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.81482685
• LogD (pH = 7.4): 2.4587083
• Log P: 3.9529243
• Molar Refractivity: 118.4374 cm^3
• Polarizability: 45.64222 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.73
• LOG S: -4.04
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6